CID 49766903

Schembl16557370

Structural Information

Molecular Formula
C57H72N8O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)[C@@H](C)O)N
InChI
InChI=1S/C57H72N8O12/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)60-45-8-7-27-59-54(73)47-29-41(58)31-64(47)56(75)49(33(2)66)63-53(72)46(26-11-35-9-22-42(68)23-10-35)61-55(74)48-30-43(69)32-65(48)57(76)50(34(3)67)62-52(45)71/h9-10,12-25,33-34,41,43,45-50,66-69H,4-8,11,26-32,58H2,1-3H3,(H,59,73)(H,60,70)(H,61,74)(H,62,71)(H,63,72)/t33-,34-,41+,43-,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey
RTOCQQRWCAZRTL-DZGGFLQUSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

1060.527 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5343 300.8
[M+Na]+ 1083.5162 307.6
[M-H]- 1059.5197 294.6
[M+NH4]+ 1078.5608 300.5
[M+K]+ 1099.4902 292.1
[M+H-H2O]+ 1043.5243 269.1
[M+HCOO]- 1105.5252 300.5
[M+CH3COO]- 1119.5409 302.6
[M+Na-2H]- 1081.5017 305.8
[M]+ 1060.5265 319.1
[M]- 1060.5275 319.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.